Chemoinformaics analysis of Arnicolide A
Molecular Weight | 306.358 | nRot | 1 |
Heavy Atom Molecular Weight | 284.182 | nRig | 18 |
Exact Molecular Weight | 306.147 | nRing | 3 |
Solubility: LogS | -2.679 | nHRing | 1 |
Solubility: LogP | 1.455 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 47.0694 |
nHD | 0 | BPOL | 28.1466 |
QED | 0.548 |
Synth | 4.662 |
Natural Product Likeliness | 2.998 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.824 |
Pgp-sub | 0.006 |
HIA | 0.046 |
CACO-2 | -4.607 |
MDCK | 0.0000534 |
BBB | 0.965 |
PPB | 0.546256 |
VDSS | 1.159 |
FU | 0.443303 |
CYP1A2-inh | 0.049 |
CYP1A2-sub | 0.089 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.738 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.072 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.089 |
CYP3a4-inh | 0.62 |
CYP3a4-sub | 0.35 |
CL | 5.738 |
T12 | 0.843 |
hERG | 0.005 |
Ames | 0.015 |
ROA | 0.184 |
SkinSen | 0.111 |
Carcinogencity | 0.248 |
EI | 0.293 |
Respiratory | 0.185 |
NR-Aromatase | 0.525 |
Antiviral | Yes |
Prediction | 0.806629 |